8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene

C17H17NO2S — CID 90627364

IUPAC8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1cccc2ccccc12)N1C2C=CCC1CC2
InChIInChI=1S/C17H17NO2S/c19-21(20,18-14-7-4-8-15(18)12-11-14)17-10-3-6-13-5-1-2-9-16(13)17/h1-7,9-10,14-15H,8,11-12H2
InChIKeyVHZKKJGLYMIGRG-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.32
Rot. Bonds2

About 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene

8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 90627364) has the molecular formula C17H17NO2S and a molecular weight of 299.39 g/mol. Its IUPAC name is 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID90627364
Molecular FormulaC17H17NO2S
Molecular Weight299.39 g/mol
Exact Mass299.10
IUPAC Name8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene
SMILESO=S(=O)(c1cccc2ccccc12)N1C2C=CCC1CC2
InChIInChI=1S/C17H17NO2S/c19-21(20,18-14-7-4-8-15(18)12-11-14)17-10-3-6-13-5-1-2-9-16(13)17/h1-7,9-10,14-15H,8,11-12H2
InChIKeyVHZKKJGLYMIGRG-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene (CID 90627364) is 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene is O=S(=O)(c1cccc2ccccc12)N1C2C=CCC1CC2.
What is the InChIKey of 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is VHZKKJGLYMIGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c19-21(20,18-14-7-4-8-15(18)12-11-14)17-10-3-6-13-5-1-2-9-16(13)17/h1-7,9-10,14-15H,8,11-12H2.
What are the key properties of 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene?
8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 299.39 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-naphthalen-1-ylsulfonyl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 90627364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).